rebuild

#!/bin/ksh

############################## standard interface to /sw tools
# Input:
#   Environment variables
#     SW_BLDDIR    current directory (PWD) minus /autofs/na1_ stuff
#     SW_ENVFILE   file to be sourced which has alternate prog environment
#                     only to be used in special circumstances
#     SW_WORKDIR   unique work dir that local script can use
# Output
#   Return code of 0=success or 1=failure 
##############################

# exit 3 is a signal to the sw infrastructure that this template has not 
# been updated; please delete it when ready

if [ -z $SW_BLDDIR ]; then
  echo "Error: SW_BLDDIR not set!"
  exit 1
else
  cd $SW_BLDDIR
fi

if [ -z $SW_ENVFILE ]; then
  ### Set Environment (do not remove this line only change what is in between)
  . ${MODULESHOME}/init/ksh
  . ${SW_BLDDIR}/remodule
  ### End Environment (do not remove this line only change what is in between)
else
  . $SW_ENVFILE
fi

############################## app specific section
#  
set -o verbose
# clear out old installation to prevent potential libtool chmod 
# commands from failing when reinstalled by another person
rm -rf bin lib include doc share man etc libexec info data

#clear out status and old SRCDIR file since re-making
rm -f status
rm -rf $SRCDIR $DISTNAME

#-- NWCHEM tarball use uppercase on first letter, but all lower in the source 
DISTNAME_TARBALL="$(tr '[:lower:]' '[:upper:]' <<< ${DISTNAME:0:1})${DISTNAME:1}"
tar xf /sw/sources/${PACKAGE}/${VERSION}/${DISTNAME_TARBALL}.tar.bz2 \
--transform "s/${DISTNAME}/$SRCDIR/"

cd $SRCDIR/src

make nwchem_config
if [ $? -ne 0 ] ; then
  echo "$PACKAGE configure failed"
  exit 1
fi

make 64_to_32

make FC=ftn
if [ $? -ne 0 ] ; then
  echo "$PACKAGE build failed"
  exit 1
fi

#-- Install

mkdir ${SW_BLDDIR}/bin
mkdir ${SW_BLDDIR}/data
mkdir ${SW_BLDDIR}/etc
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem ${SW_BLDDIR}/bin
chmod o+rx ${SW_BLDDIR}/bin/nwchem

cp -a ${SW_BLDDIR}/${SRCDIR}/src/basis/libraries ${SW_BLDDIR}/data
cp -a ${SW_BLDDIR}/${SRCDIR}/src/data/* ${SW_BLDDIR}/data
cp -r ${SW_BLDDIR}/${SRCDIR}/src/nwpw/libraryps ${SW_BLDDIR}/data

cat << EOF > ${SW_BLDDIR}/etc/nwchemrc
nwchem_basis_library ${SW_BLDDIR}/data/libraries/
nwchem_nwpw_library ${SW_BLDDIR}/data/libraryps/
ffield amber
amber_1 ${SW_BLDDIR}/data/amber_s/
amber_2 ${SW_BLDDIR}/data/amber_q/
amber_3 ${SW_BLDDIR}/data/amber_x/
amber_4 ${SW_BLDDIR}/data/amber_u/
spce    ${SW_BLDDIR}/data/solvents/spce.rst
charmm_s ${SW_BLDDIR}/data/charmm_s/
charmm_x ${SW_BLDDIR}/data/charmm_x/
EOF

############################### if this far, return 0
exit 0